Sökning: "Timofei Privalov"

Hittade 4 avhandlingar innehållade orden Timofei Privalov.

  1. 1. X-ray scattering by molecules, surface-adsorbates and solids with a coupling to the nuclear motion

    Författare :Timofei Privalov; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Chemistry; Kemi;

    Sammanfattning : .... LÄS MER

  3. 2. Electronic and nuclear dynamics of X-ray processes

    Författare :Timofei Privalov; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; resonant X-ray Raman scattering; nuclear dynamics; relaxation; Bioengineering; Bioteknik;

    Sammanfattning : .... LÄS MER

  4. 3. Theoretical modeling of metal- and enzyme catalyzed transformations

    Författare :Jonas Nyhlén; Jan-Erling Bäckvall; Timofei Privalov; Walter Thiel; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. LÄS MER

  5. 4. Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling

    Författare :Maoping Pu; Timofei Privalov; Todd Martinez; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CO2 capture; hydrogen activation; molecular motion; ab initio molecular dynamics; frustrated Lewis pair; quantum chemical modelling; reaction mechanism; Organic Chemistry; organisk kemi;

    Sammanfattning : Mechanisms of reactions of the frustrated Lewis pairs (FLPs) with carbon dioxide (CO2) and hydrogen (H2) are studied by using quantum chemical modelling. FLPs are relatively novel chemical systems in which steric effects prevent a Lewis base (LB) from donating its electron pair to a Lewis acid (LA). LÄS MER